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| 巴比妥酸苯胺取代衍生物二阶非线性光学性质和电子光谱的INDO/CI研究 | |
| 引用本文： | 赵亮,苏忠民,阚玉和,朱玉兰,任爱民,封继康.巴比妥酸苯胺取代衍生物二阶非线性光学性质和电子光谱的INDO/CI研究[J].化学学报,2003,61(8):1197-1201. |
| 作者姓名： | 赵亮 苏忠民 阚玉和 朱玉兰 任爱民 封继康 |
| 作者单位： | 1. 东北师范大学化学系功能材料化学研究所,长春,130024 2. 东北师范大学化学系功能材料化学研究所,长春,130024;吉林大学理论化学研究所理论化学计算国家重点实验室,长春,130023 3. 延边大学理工学院化学系,延吉,133002 4. 吉林大学理论化学研究所理论化学计算国家重点实验室,长春,130023 |
| 基金项目： | 国家自然科学基金 (No.2 0 1 60 0 2 5)，教育部“跨世纪优秀人才培养计划”基金 (教技函 [2 0 0 1 ] 3号 )资助项目 |
| 摘 要： | 利用量子化学密度泛函理论（DFT）B3LYP方法，在6-31G~*基组下对巴比妥酸 苯胺取代衍生物体系BA1～BA5进行几何结构优化，以优化后的构型为基础，应用 INDO/CI方法进行电子光谱计算，并结合实验数据进行了分析，同时应用完全态求 和（SOS）公式计算二阶非线性光学（NLO）系数β_μ,设计的系列体系中β_μ最 大值可达到65.47×10~(-30)esu。进一步探讨了体系的共轭性和烷基取代基链的长 度对二者的影响，结果表明，体系的共轭程度越高，烷基取代基的链长度赵长，体 系β_μ值越大，而λ_max红移。 |
| 关 键 词： | 巴比妥酸 非线性光学 电子光谱学 密度泛函理论 取代基 |
| 修稿时间： | 2003年1月3日 |
Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Aniline Substituted Barbituric Acid Derivatives |
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| Institution: | Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University;Department of Chemistry, Science and Engineering College, Yanbian University;State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University |
| Abstract: | The structures of substituted aniline barbituric acid derivatives were optimized with DFT/B3LYP method at 6-31G* basis set. Based on the optimized structures, the electronic spectra were obtained by the INDO/CI method and were also compared with experiment values. The second-order nonlinear optical coefficientsβ_μwere calculated according to the sum-over states (SOS) formula. In addition, the influences of length of alkyl chain and conjugation degree of the designed systems on electronic spectra and second-order nonlinear optical coefficients were investigated. The results indicate that the higher the conjugation degree and the longer the alkyl chain, the largerλ_(max) and β_μ. |
| Keywords: | barbituric acid second-order nonlinear coefficient electronic spectra DFT INDO/CI |
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